CID 81571

5-methyl-5-propyl-1,3-dioxan-2-one

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCC1(COC(=O)OC1)C
InChI
InChI=1S/C8H14O3/c1-3-4-8(2)5-10-7(9)11-6-8/h3-6H2,1-2H3
InChIKey
QPAWSFWKAUAJKW-UHFFFAOYSA-N
Compound name
5-methyl-5-propyl-1,3-dioxan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

382
Patents

158.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 131.2
[M+Na]+ 181.083518 138.1
[M-H]- 157.087024 136.0
[M+NH4]+ 176.128123 151.6
[M+K]+ 197.057458 140.3
[M+H-H2O]+ 141.091560 126.7
[M+HCOO]- 203.092501 150.8
[M+CH3COO]- 217.108151 175.4
[M+Na-2H]- 179.068966 139.7
[M]+ 158.09375142 132.1
[M]- 158.09484858 132.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe